REMARK Name = BDB029222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.691 -3.595 0.203 0.00 0.00 +0.302 A ATOM 2 N LIG 1 -4.992 -3.089 0.150 0.00 0.00 -0.265 N ATOM 3 C LIG 1 -6.121 -3.990 0.266 0.00 0.00 +0.157 C ATOM 4 C LIG 1 -5.245 -1.719 0.020 0.00 0.00 +0.266 A ATOM 5 O LIG 1 -6.366 -1.217 0.018 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 -4.041 -0.924 -0.092 0.00 0.00 +0.091 A ATOM 7 C LIG 1 -3.790 0.463 -0.261 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.414 0.623 -0.250 0.00 0.00 +0.097 A ATOM 9 N LIG 1 -1.842 -0.617 -0.084 0.00 0.00 -0.322 N ATOM 10 C LIG 1 -2.827 -1.565 -0.015 0.00 0.00 +0.152 A ATOM 11 N LIG 1 -2.602 -2.889 0.123 0.00 0.00 -0.178 NA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.716 1.566 -0.424 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.651 1.565 -1.460 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.681 0.567 -2.358 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.545 2.619 -1.590 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.441 2.627 -2.590 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.524 3.696 -0.702 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -5.587 3.725 0.338 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.686 2.651 0.468 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -5.467 4.833 1.332 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -4.575 4.847 2.172 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.381 5.842 1.276 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.300 6.609 1.927 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.099 5.862 0.560 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.435 4.707 -0.891 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.985 4.458 -1.662 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 7 12 BRANCH 1 28 ATOM 27 C LIG 1 -2.336 -5.532 0.418 0.00 0.00 +0.280 C ATOM 28 O LIG 1 -3.642 -4.949 0.349 0.00 0.00 -0.467 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -0.413 -0.895 -0.039 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 0.109 -1.036 1.382 0.00 0.00 +0.237 C ATOM 31 N LIG 1 1.426 -1.384 1.597 0.00 0.00 -0.283 N ATOM 32 H LIG 1 1.711 -1.061 2.517 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -0.553 -0.739 2.380 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 2.428 -1.577 0.625 0.00 0.00 +0.060 A ATOM 35 C LIG 1 2.436 -2.638 -0.277 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 1.298 -3.933 -0.215 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 3.492 -2.692 -1.171 0.00 0.00 +0.235 A ATOM 38 F LIG 1 3.547 -3.692 -2.066 0.00 0.00 -0.182 F ATOM 39 N LIG 1 4.512 -1.804 -1.203 0.00 0.00 -0.203 NA ATOM 40 C LIG 1 4.549 -0.823 -0.281 0.00 0.00 +0.126 A ATOM 41 C LIG 1 3.515 -0.697 0.647 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 5.604 0.074 -0.301 0.00 0.00 -0.310 N ATOM 43 C LIG 1 6.232 0.555 0.955 0.00 0.00 +0.086 C ATOM 44 C LIG 1 6.636 -0.596 1.883 0.00 0.00 +0.029 C ATOM 45 C LIG 1 7.505 1.413 0.649 0.00 0.00 +0.106 C ATOM 46 N LIG 1 7.423 2.276 -0.544 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 6.439 3.342 -0.359 0.00 0.00 +0.105 C ATOM 48 C LIG 1 7.092 1.454 -1.734 0.00 0.00 +0.103 C ATOM 49 C LIG 1 6.495 0.044 -1.471 0.00 0.00 +0.122 C ENDBRANCH 40 42 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 9 29 TORSDOF 8